[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-formamidoindol-1-yl] thiohypoiodite;ethane

C17H18FIN4O2S — CID 145211765

IUPAC[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-formamidoindol-1-yl] thiohypoiodite;ethane
SMILESCC.CN(C)/C=C(\C#N)C(=O)c1cc2cc(F)c(NC=O)cc2n1SI
InChIInChI=1S/C15H12FIN4O2S.C2H6/c1-20(2)7-10(6-18)15(23)14-4-9-3-11(16)12(19-8-22)5-13(9)21(14)24-17;1-2/h3-5,7-8H,1-2H3,(H,19,22);1-2H3/b10-7+;
InChIKeyWLEAXEBNPALTNG-HCUGZAAXSA-N
MW488.33 g/mol
LogP4.37
Rot. Bonds6

About [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-formamidoindol-1-yl] thiohypoiodite;ethane

[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-formamidoindol-1-yl] thiohypoiodite;ethane (PubChem CID 145211765) has the molecular formula C17H18FIN4O2S and a molecular weight of 488.33 g/mol. Its IUPAC name is [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-formamidoindol-1-yl] thiohypoiodite;ethane.

Molecular Properties

Compound Name[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-formamidoindol-1-yl] thiohypoiodite;ethane
PubChem CID145211765
Molecular FormulaC17H18FIN4O2S
Molecular Weight488.33 g/mol
Exact Mass488.02
IUPAC Name[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-formamidoindol-1-yl] thiohypoiodite;ethane
SMILESCC.CN(C)/C=C(\C#N)C(=O)c1cc2cc(F)c(NC=O)cc2n1SI
InChIInChI=1S/C15H12FIN4O2S.C2H6/c1-20(2)7-10(6-18)15(23)14-4-9-3-11(16)12(19-8-22)5-13(9)21(14)24-17;1-2/h3-5,7-8H,1-2H3,(H,19,22);1-2H3/b10-7+;
InChIKeyWLEAXEBNPALTNG-HCUGZAAXSA-N
XLogP4.37
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.33
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-formamidoindol-1-yl] thiohypoiodite;ethane?
The IUPAC name of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-formamidoindol-1-yl] thiohypoiodite;ethane (CID 145211765) is [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-formamidoindol-1-yl] thiohypoiodite;ethane.
What is the SMILES notation for [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-formamidoindol-1-yl] thiohypoiodite;ethane?
The canonical SMILES for [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-formamidoindol-1-yl] thiohypoiodite;ethane is CC.CN(C)/C=C(\C#N)C(=O)c1cc2cc(F)c(NC=O)cc2n1SI.
What is the InChIKey of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-formamidoindol-1-yl] thiohypoiodite;ethane?
The InChIKey is WLEAXEBNPALTNG-HCUGZAAXSA-N. The full InChI is InChI=1S/C15H12FIN4O2S.C2H6/c1-20(2)7-10(6-18)15(23)14-4-9-3-11(16)12(19-8-22)5-13(9)21(14)24-17;1-2/h3-5,7-8H,1-2H3,(H,19,22);1-2H3/b10-7+;.
What are the key properties of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-formamidoindol-1-yl] thiohypoiodite;ethane?
[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-formamidoindol-1-yl] thiohypoiodite;ethane has a molecular weight of 488.33 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-formamidoindol-1-yl] thiohypoiodite;ethane is sourced from PubChem (CID 145211765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).